methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C27H22N2O5S — CID 22575459

IUPACmethyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(OC)cc3)oc1C)C(=O)c1ccccc1S2
InChIInChI=1S/C27H22N2O5S/c1-16-21(28-25(34-16)17-8-11-19(32-2)12-9-17)15-29-22-14-18(27(31)33-3)10-13-24(22)35-23-7-5-4-6-20(23)26(29)30/h4-14H,15H2,1-3H3
InChIKeyZJVVWGOBALTOOC-UHFFFAOYSA-N
MW486.55 g/mol
LogP5.76
Rot. Bonds5

About methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 22575459) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID22575459
Molecular FormulaC27H22N2O5S
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Namemethyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(OC)cc3)oc1C)C(=O)c1ccccc1S2
InChIInChI=1S/C27H22N2O5S/c1-16-21(28-25(34-16)17-8-11-19(32-2)12-9-17)15-29-22-14-18(27(31)33-3)10-13-24(22)35-23-7-5-4-6-20(23)26(29)30/h4-14H,15H2,1-3H3
InChIKeyZJVVWGOBALTOOC-UHFFFAOYSA-N
XLogP5.76
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[2-(4-methoxyanilino)-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575476
methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4590448
methyl 5-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 46285445
5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854140
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
methyl 4-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 3244174
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575392
methyl 4-[4-(2,3-dihydroindol-1-ylmethyl)-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955301
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 16589210
5-[(3-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4640829

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 22575459) is methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccc(OC)cc3)oc1C)C(=O)c1ccccc1S2.
What is the InChIKey of methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is ZJVVWGOBALTOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-16-21(28-25(34-16)17-8-11-19(32-2)12-9-17)15-29-22-14-18(27(31)33-3)10-13-24(22)35-23-7-5-4-6-20(23)26(29)30/h4-14H,15H2,1-3H3.
What are the key properties of methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 22575459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).